Details of the Drug

General Information of Drug (ID: DMSOVFD)

Drug Name
adenosine-3'-5'-bisphosphate
Synonyms adenosine 3',5'-diphosphate; adenosine 3',5'-bisphosphate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 427.2
Logarithm of the Partition Coefficient (xlogp) -4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C10H15N5O10P2
IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey
WHTCPDAXWFLDIH-KQYNXXCUSA-N
Cross-matching ID
PubChem CID
159296
ChEBI ID
CHEBI:17985
CAS Number
1053-73-2
DrugBank ID
DB01812
TTD ID
D0VY2Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sulfotransferase 2A1 (SULT2A1) OT0ISKQ4 ST2A1_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1718).
2 Identification of competitive antagonists of the P2Y1 receptor. Mol Pharmacol. 1996 Nov;50(5):1323-9.
3 Chlorinated biphenyl quinones and phenyl-2,5-benzoquinone differentially modify the catalytic activity of human hydroxysteroid sulfotransferase hSULT2A1. Chem Res Toxicol. 2013 Oct 21;26(10):1474-85. doi: 10.1021/tx400207q. Epub 2013 Oct 4.